Dulcoside A

Details

• Internal ID: 160dfe97-b065-4968-8cfb-1f60604aa329
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@]34CC[C@H]5[C@@]6(CCC[C@@]([C@H]6CC[C@]5(C3)CC4=C)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)O)O)O)O)O
• InChI: InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
• InChI Key: CANAPGLEBDTCAF-NTIPNFSCSA-N
• Popularity: 113 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₇
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.38305044 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: -0.70

Synonyms

• 64432-06-0
• UNII-BV1X94PJ0P
• BV1X94PJ0P
• CCRIS 6117
• DULCOSIDEA
• (-)-DULCOSIDE A
• DULCOSIDE A, (-)-
• [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• DUL
• DTXSID40983005
• CHEBI:186967
• HY-N6992
• AKOS040760372
• MS-31448
• CS-0086402
• Q27274899
• KAUR-16-EN-18-OIC ACID, 13-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (4.ALPHA.)-
• KAUR-16-EN-18-OIC ACID, 13-((2-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-, beta-D-GLUCOPYRANOSYL ESTER, (4alpha)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.09%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.69%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.43%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.73%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.22%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	88.68%	98.10%
CHEMBL2581	P07339	Cathepsin D	88.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.54%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.15%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	86.63%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.54%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.03%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	83.97%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.66%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.22%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.16%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.68%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.34%	94.00%

Plants that contains it

• Stevia rebaudiana

Cross-Links

• PubChem: 72941582
• LOTUS: LTS0087416
• wikiData: Q27274899